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1-Bromo-3-(Trifluoromethoxy)Benzene
CAS: 2252-44-0 | C7H4BrF3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2252-44-0
Molecular Formula:
C7H4BrF3O
Molecular Mass:
241.01 g/mol
Names and Synonyms:
1-Bromo-3-(Trifluoromethoxy)Benzene
Benzene, 1-bromo-3-(trifluoromethoxy)-
Anisole, m-bromo-α,α,α-trifluoro-
1-Bromo-3-(trifluoromethoxy)benzene
m-Bromo(trifluoromethoxy)benzene
m-Bromophenyl trifluoromethyl ether
1-Bromo-3-trifluoromethoxybenzene
3-(Trifluoromethoxy)bromobenzene
1-Bromo-3-[(trifluoromethyl)oxy]benzene
Identifiers:
SMILES:
FC(F)(F)Oc1cccc(Br)c1
InChI:
InChI=1S/C7H4BrF3O/c8-5-2-1-3-6(4-5)12-7(9,10)11/h1-4H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.01 g/mol | CAS Common Chemistry |
| 241.006 g/mol | RDKit | |
| 239.939761508 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)OC=1C=CC=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4BrF3O/c8-5-2-1-3-6(4-5)12-7(9,10)11/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=WVUDHWBCPSXAFN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-3-(trifluoromethoxy)benzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 3.3477000000000006 | RDKit |
| Molar Refractivity | 40.82500000000001 | RDKit |
